REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fnm_1_D DATA FIRST_RESID 380 DATA SEQUENCE TTHYSVADRW GNAVSVTYTI NASYGSAASI DGAGFLLNNE MDDFSIKPGN DATA SEQUENCE PNLYGLVGGD ANAIEANKRP LSSMSPTIVL KNNKVFLVVG SPGGSRIITT DATA SEQUENCE VLQVISNVID YNMNISEAVS APRFHMQWLP DELRIEKFGM PADVKDNLTK DATA SEQUENCE MGYQIVTKPV MGDVNAIQVL PKTKGSVFYG STDPRKEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 380 T HA 0.000 nan 4.350 nan 0.000 0.228 380 T C 0.000 174.590 174.700 -0.184 0.000 1.109 380 T CA 0.000 61.884 62.100 -0.360 0.000 1.349 380 T CB 0.000 68.422 68.868 -0.743 0.000 0.612 381 T N 2.022 116.581 114.554 0.008 0.000 2.889 381 T HA 0.598 4.947 4.350 -0.002 0.000 0.315 381 T C -1.965 172.885 174.700 0.251 0.000 1.291 381 T CA -0.458 61.737 62.100 0.158 0.000 1.028 381 T CB 1.574 70.554 68.868 0.187 0.000 1.235 381 T HN 0.578 nan 8.240 nan 0.000 0.491 382 H N 2.133 121.291 119.070 0.147 0.000 2.637 382 H HA 0.709 5.264 4.556 -0.002 0.000 0.363 382 H C -1.388 174.031 175.328 0.151 0.000 1.131 382 H CA -0.494 55.598 56.048 0.074 0.000 1.183 382 H CB 0.992 30.764 29.762 0.016 0.000 1.637 382 H HN 0.666 nan 8.280 nan 0.000 0.531 383 Y N 0.485 120.334 120.300 -0.750 0.000 2.553 383 Y HA 0.754 5.303 4.550 -0.002 0.000 0.347 383 Y C -1.355 174.237 175.900 -0.512 0.000 1.019 383 Y CA -1.112 56.729 58.100 -0.431 0.000 1.032 383 Y CB 1.491 39.814 38.460 -0.228 0.000 1.284 383 Y HN 0.513 nan 8.280 nan 0.000 0.466 384 S N 1.625 117.316 115.700 -0.015 0.000 2.521 384 S HA 0.783 5.252 4.470 -0.002 0.000 0.295 384 S C -1.332 173.309 174.600 0.069 0.000 1.098 384 S CA -0.758 57.454 58.200 0.020 0.000 0.999 384 S CB 1.808 65.086 63.200 0.129 0.000 1.034 384 S HN 0.590 nan 8.310 nan 0.000 0.483 385 V N 1.610 121.555 119.914 0.052 0.000 2.709 385 V HA 0.934 5.053 4.120 -0.002 0.000 0.308 385 V C -0.446 175.679 176.094 0.051 0.000 1.062 385 V CA -0.684 61.643 62.300 0.046 0.000 0.901 385 V CB 1.621 33.475 31.823 0.051 0.000 1.003 385 V HN 1.014 nan 8.190 nan 0.000 0.425 386 A N 3.127 125.964 122.820 0.028 0.000 2.455 386 A HA 0.885 5.204 4.320 -0.002 0.000 0.300 386 A C -1.138 176.393 177.584 -0.088 0.000 1.040 386 A CA -0.573 51.512 52.037 0.080 0.000 0.697 386 A CB 1.672 20.829 19.000 0.261 0.000 1.265 386 A HN 0.944 nan 8.150 nan 0.000 0.407 387 D N 0.208 120.619 120.400 0.018 0.000 2.506 387 D HA 0.375 5.014 4.640 -0.002 0.000 0.254 387 D C 1.005 177.293 176.300 -0.018 0.000 1.089 387 D CA -0.672 53.292 54.000 -0.060 0.000 1.050 387 D CB 0.632 41.540 40.800 0.180 0.000 1.221 387 D HN 0.503 nan 8.370 nan 0.000 0.589 388 R N -0.725 119.648 120.500 -0.211 0.000 2.235 388 R HA 0.022 4.361 4.340 -0.002 0.000 0.213 388 R C 0.638 176.827 176.300 -0.185 0.000 1.059 388 R CA 0.434 56.389 56.100 -0.240 0.000 0.997 388 R CB -0.261 29.727 30.300 -0.520 0.000 0.884 388 R HN 0.482 nan 8.270 nan 0.000 0.462 389 W N 0.611 121.949 121.300 0.062 0.000 3.003 389 W HA 0.278 4.937 4.660 -0.002 0.000 0.257 389 W C 0.706 177.263 176.519 0.065 0.000 1.308 389 W CA 0.776 58.152 57.345 0.051 0.000 1.529 389 W CB 0.488 29.964 29.460 0.026 0.000 1.115 389 W HN 0.531 nan 8.180 nan 0.000 0.659 390 G N 0.727 109.698 108.800 0.284 0.000 2.148 390 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.203 390 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.203 390 G C 0.034 175.045 174.900 0.185 0.000 0.993 390 G CA -0.558 44.667 45.100 0.210 0.000 0.661 390 G HN 0.095 nan 8.290 nan 0.000 0.518 391 N N 0.845 119.668 118.700 0.206 0.000 2.530 391 N HA 0.637 5.376 4.740 -0.002 0.000 0.277 391 N C 0.127 175.717 175.510 0.132 0.000 1.168 391 N CA 0.837 53.971 53.050 0.141 0.000 0.979 391 N CB 1.696 40.257 38.487 0.123 0.000 1.141 391 N HN 0.878 nan 8.380 nan 0.000 0.459 392 A N 1.007 123.883 122.820 0.095 0.000 2.449 392 A HA 0.632 4.951 4.320 -0.002 0.000 0.302 392 A C -1.000 176.611 177.584 0.045 0.000 1.048 392 A CA -0.603 51.485 52.037 0.084 0.000 0.708 392 A CB 1.262 20.319 19.000 0.095 0.000 1.274 392 A HN 0.337 nan 8.150 nan 0.000 0.410 393 V N 1.194 121.124 119.914 0.027 0.000 2.525 393 V HA 0.664 4.783 4.120 -0.002 0.000 0.299 393 V C -0.021 176.039 176.094 -0.058 0.000 1.034 393 V CA -0.461 61.828 62.300 -0.018 0.000 0.863 393 V CB 1.779 33.589 31.823 -0.022 0.000 0.999 393 V HN 0.890 nan 8.190 nan 0.000 0.423 394 S N 3.876 119.530 115.700 -0.077 0.000 2.596 394 S HA 0.747 5.216 4.470 -0.002 0.000 0.318 394 S C -0.896 173.575 174.600 -0.215 0.000 1.097 394 S CA -0.384 57.769 58.200 -0.079 0.000 1.080 394 S CB 1.171 64.424 63.200 0.087 0.000 0.991 394 S HN 0.504 nan 8.310 nan 0.000 0.471 395 V N 5.208 124.743 119.914 -0.631 0.000 2.444 395 V HA 0.520 4.639 4.120 -0.002 0.000 0.294 395 V C -0.236 175.473 176.094 -0.641 0.000 1.022 395 V CA -0.604 61.253 62.300 -0.738 0.000 0.850 395 V CB 1.897 32.929 31.823 -1.317 0.000 0.992 395 V HN 0.882 nan 8.190 nan 0.000 0.426 396 T N 5.661 120.125 114.554 -0.151 0.000 2.792 396 T HA 0.754 5.103 4.350 -0.002 0.000 0.280 396 T C -0.968 173.800 174.700 0.113 0.000 0.990 396 T CA -0.409 61.727 62.100 0.060 0.000 0.960 396 T CB 1.232 70.196 68.868 0.159 0.000 0.939 396 T HN 0.718 nan 8.240 nan 0.000 0.439 397 Y N -0.097 120.167 120.300 -0.059 0.000 2.655 397 Y HA 0.874 5.423 4.550 -0.001 0.000 0.336 397 Y C -0.897 174.978 175.900 -0.042 0.000 1.154 397 Y CA -1.536 56.538 58.100 -0.043 0.000 1.055 397 Y CB 1.404 39.853 38.460 -0.019 0.000 1.295 397 Y HN 0.692 nan 8.280 nan 0.000 0.465 398 T N 1.280 115.669 114.554 -0.275 0.000 2.831 398 T HA 0.460 4.809 4.350 -0.002 0.000 0.333 398 T C -0.681 173.873 174.700 -0.243 0.000 1.684 398 T CA -0.186 61.742 62.100 -0.286 0.000 1.049 398 T CB 0.566 69.329 68.868 -0.174 0.000 1.518 398 T HN 1.046 nan 8.240 nan 0.000 0.491 399 I N 1.521 121.966 120.570 -0.208 0.000 3.974 399 I HA 0.488 4.657 4.170 -0.002 0.000 0.334 399 I C 0.956 177.027 176.117 -0.077 0.000 1.437 399 I CA -0.378 60.853 61.300 -0.113 0.000 1.113 399 I CB -0.219 37.736 38.000 -0.074 0.000 1.063 399 I HN 0.680 nan 8.210 nan 0.000 0.400 400 N N 2.518 121.158 118.700 -0.100 0.000 3.054 400 N HA -0.248 4.491 4.740 -0.002 0.000 0.218 400 N C 0.474 175.950 175.510 -0.056 0.000 0.540 400 N CA 1.858 54.879 53.050 -0.048 0.000 1.906 400 N CB -1.348 37.146 38.487 0.013 0.000 1.609 400 N HN 0.579 nan 8.380 nan 0.000 0.357 401 A N 0.332 123.145 122.820 -0.012 0.000 2.409 401 A HA 0.450 4.769 4.320 -0.002 0.000 0.246 401 A C 0.457 178.020 177.584 -0.036 0.000 1.099 401 A CA 0.957 52.995 52.037 0.000 0.000 0.789 401 A CB -0.106 18.906 19.000 0.020 0.000 1.053 401 A HN 0.939 nan 8.150 nan 0.000 0.503 402 S N -0.117 115.604 115.700 0.034 0.000 2.555 402 S HA 0.218 4.687 4.470 -0.002 0.000 0.293 402 S C -0.279 174.348 174.600 0.045 0.000 1.248 402 S CA 0.660 58.852 58.200 -0.013 0.000 1.096 402 S CB -1.025 62.274 63.200 0.165 0.000 0.881 402 S HN 0.964 nan 8.310 nan 0.000 0.498 403 Y N 1.812 122.128 120.300 0.026 0.000 4.668 403 Y HA -0.287 4.262 4.550 -0.001 0.000 0.234 403 Y C 1.400 177.304 175.900 0.007 0.000 1.056 403 Y CA 1.322 59.432 58.100 0.016 0.000 2.025 403 Y CB -2.253 36.220 38.460 0.023 0.000 1.613 403 Y HN 1.304 nan 8.280 nan 0.000 0.653 404 G N 0.308 109.141 108.800 0.056 0.000 2.611 404 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.301 404 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.301 404 G C 1.107 176.043 174.900 0.060 0.000 1.233 404 G CA 1.649 46.772 45.100 0.039 0.000 0.993 404 G HN 1.366 nan 8.290 nan 0.000 0.553 405 S N 0.502 116.234 115.700 0.053 0.000 2.555 405 S HA 0.362 4.831 4.470 -0.002 0.000 0.230 405 S C 2.097 176.723 174.600 0.044 0.000 0.978 405 S CA 1.702 59.928 58.200 0.043 0.000 0.934 405 S CB -0.190 63.031 63.200 0.034 0.000 0.766 405 S HN 2.675 nan 8.310 nan 0.000 0.533 406 A N -0.389 122.471 122.820 0.067 0.000 3.413 406 A HA -0.042 4.277 4.320 -0.002 0.000 0.268 406 A C 0.695 178.288 177.584 0.015 0.000 1.128 406 A CA 0.937 53.006 52.037 0.054 0.000 1.062 406 A CB -2.379 16.642 19.000 0.035 0.000 1.121 406 A HN 1.849 nan 8.150 nan 0.000 0.895 407 A N 0.134 122.958 122.820 0.007 0.000 2.292 407 A HA 0.738 5.057 4.320 -0.002 0.000 0.319 407 A C 0.357 177.908 177.584 -0.054 0.000 1.206 407 A CA 0.525 52.547 52.037 -0.025 0.000 0.835 407 A CB 0.754 19.740 19.000 -0.023 0.000 1.164 407 A HN 1.087 nan 8.150 nan 0.000 0.505 408 S N 1.567 117.211 115.700 -0.094 0.000 2.608 408 S HA 0.519 4.988 4.470 -0.002 0.000 0.291 408 S C -0.047 174.394 174.600 -0.266 0.000 1.146 408 S CA -0.572 57.520 58.200 -0.180 0.000 1.043 408 S CB 0.952 64.073 63.200 -0.131 0.000 1.037 408 S HN 0.553 nan 8.310 nan 0.000 0.520 409 I N 2.911 123.174 120.570 -0.512 0.000 2.363 409 I HA 0.104 4.273 4.170 -0.002 0.000 0.292 409 I C 0.514 176.461 176.117 -0.284 0.000 1.075 409 I CA -0.326 60.702 61.300 -0.454 0.000 1.333 409 I CB -0.201 37.361 38.000 -0.729 0.000 1.415 409 I HN 0.612 nan 8.210 nan 0.000 0.502 410 D N 5.117 125.421 120.400 -0.161 0.000 2.493 410 D HA 0.204 4.843 4.640 -0.002 0.000 0.240 410 D C 1.286 177.542 176.300 -0.073 0.000 1.142 410 D CA 1.585 55.526 54.000 -0.098 0.000 0.872 410 D CB 0.764 41.525 40.800 -0.065 0.000 1.173 410 D HN 0.870 nan 8.370 nan 0.000 0.467 411 G N 2.458 111.229 108.800 -0.049 0.000 2.225 411 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.254 411 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.254 411 G C 0.804 175.706 174.900 0.003 0.000 0.988 411 G CA 0.626 45.716 45.100 -0.018 0.000 0.625 411 G HN 0.921 nan 8.290 nan 0.000 0.527 412 A N -0.601 122.208 122.820 -0.020 0.000 2.358 412 A HA 0.639 4.958 4.320 -0.002 0.000 0.223 412 A C 2.472 180.126 177.584 0.116 0.000 1.218 412 A CA 1.757 53.838 52.037 0.073 0.000 0.942 412 A CB -0.038 19.044 19.000 0.137 0.000 1.005 412 A HN 2.330 nan 8.150 nan 0.000 0.514 413 G N -0.641 108.157 108.800 -0.003 0.000 2.162 413 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.260 413 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.260 413 G C 0.052 175.017 174.900 0.108 0.000 0.976 413 G CA 0.653 45.779 45.100 0.044 0.000 0.655 413 G HN 1.492 nan 8.290 nan 0.000 0.533 414 F N -0.729 119.233 119.950 0.019 0.000 2.522 414 F HA 0.840 5.366 4.527 -0.001 0.000 0.324 414 F C -0.056 175.758 175.800 0.023 0.000 1.077 414 F CA -2.288 55.725 58.000 0.021 0.000 0.944 414 F CB 1.148 40.158 39.000 0.017 0.000 1.175 414 F HN -0.012 nan 8.300 nan 0.000 0.468 415 L N 3.946 125.290 121.223 0.202 0.000 2.380 415 L HA 0.321 4.660 4.340 -0.002 0.000 0.273 415 L C -0.160 176.827 176.870 0.195 0.000 1.138 415 L CA -0.537 54.374 54.840 0.117 0.000 0.832 415 L CB 1.041 43.186 42.059 0.143 0.000 1.124 415 L HN 0.641 nan 8.230 nan 0.000 0.454 416 L N 3.074 124.348 121.223 0.086 0.000 2.380 416 L HA 0.132 4.471 4.340 -0.002 0.000 0.273 416 L C 0.440 177.363 176.870 0.090 0.000 1.138 416 L CA -0.455 54.457 54.840 0.119 0.000 0.832 416 L CB 0.658 42.750 42.059 0.055 0.000 1.124 416 L HN 0.696 nan 8.230 nan 0.000 0.454 417 N N 1.191 119.941 118.700 0.083 0.000 2.416 417 N HA -0.050 4.689 4.740 -0.002 0.000 0.246 417 N C -0.135 175.400 175.510 0.042 0.000 1.260 417 N CA -0.383 52.691 53.050 0.041 0.000 0.897 417 N CB 0.243 38.744 38.487 0.023 0.000 1.110 417 N HN 0.610 nan 8.380 nan 0.000 0.439 418 N N -0.327 118.390 118.700 0.029 0.000 2.635 418 N HA 0.090 4.829 4.740 -0.002 0.000 0.307 418 N C -0.206 175.325 175.510 0.035 0.000 1.433 418 N CA -0.361 52.711 53.050 0.035 0.000 0.973 418 N CB 0.789 39.294 38.487 0.030 0.000 1.304 418 N HN 0.705 nan 8.380 nan 0.000 0.507 419 E N 0.281 120.499 120.200 0.030 0.000 2.338 419 E HA 0.074 4.423 4.350 -0.002 0.000 0.197 419 E C 1.399 178.011 176.600 0.020 0.000 1.007 419 E CA 0.693 57.097 56.400 0.007 0.000 0.849 419 E CB -0.005 29.684 29.700 -0.019 0.000 0.774 419 E HN 0.306 nan 8.360 nan 0.000 0.506 420 M N 0.011 119.671 119.600 0.100 0.000 2.358 420 M HA -0.140 4.339 4.480 -0.002 0.000 0.264 420 M C 1.391 177.822 176.300 0.219 0.000 1.064 420 M CA 1.202 56.644 55.300 0.236 0.000 1.093 420 M CB -0.716 32.018 32.600 0.223 0.000 1.401 420 M HN 0.066 nan 8.290 nan 0.000 0.440 421 D N 0.506 120.973 120.400 0.111 0.000 2.371 421 D HA -0.122 4.517 4.640 -0.002 0.000 0.221 421 D C 1.052 177.403 176.300 0.086 0.000 0.986 421 D CA 0.713 54.768 54.000 0.091 0.000 0.899 421 D CB 0.128 40.949 40.800 0.036 0.000 0.902 421 D HN 0.160 nan 8.370 nan 0.000 0.530 422 D N -0.898 119.522 120.400 0.034 0.000 2.347 422 D HA 0.001 4.640 4.640 -0.002 0.000 0.213 422 D C 0.113 176.369 176.300 -0.073 0.000 0.985 422 D CA 0.130 54.119 54.000 -0.018 0.000 0.879 422 D CB 0.002 40.745 40.800 -0.095 0.000 0.919 422 D HN 0.187 nan 8.370 nan 0.000 0.526 423 F N 0.716 120.696 119.950 0.050 0.000 2.485 423 F HA 0.076 4.602 4.527 -0.002 0.000 0.327 423 F C 1.378 177.206 175.800 0.047 0.000 1.203 423 F CA -0.477 57.549 58.000 0.043 0.000 1.295 423 F CB 0.458 39.478 39.000 0.033 0.000 1.191 423 F HN -0.373 nan 8.300 nan 0.000 0.588 424 S N 2.531 118.407 115.700 0.294 0.000 2.439 424 S HA 0.272 4.741 4.470 -0.002 0.000 0.282 424 S C 0.946 175.632 174.600 0.142 0.000 1.170 424 S CA -0.714 57.592 58.200 0.176 0.000 1.054 424 S CB -0.337 62.946 63.200 0.138 0.000 0.956 424 S HN 0.555 nan 8.310 nan 0.000 0.490 425 I N 2.155 122.790 120.570 0.109 0.000 3.603 425 I HA 0.470 4.639 4.170 -0.002 0.000 0.297 425 I C 0.436 176.574 176.117 0.036 0.000 1.269 425 I CA -0.009 61.329 61.300 0.064 0.000 1.361 425 I CB -0.047 37.991 38.000 0.064 0.000 1.063 425 I HN 0.469 nan 8.210 nan 0.000 0.448 426 K N 1.713 122.141 120.400 0.046 0.000 2.570 426 K HA 0.464 4.783 4.320 -0.002 0.000 0.256 426 K C -2.973 173.654 176.600 0.045 0.000 0.939 426 K CA -1.575 54.733 56.287 0.035 0.000 0.833 426 K CB 1.929 34.446 32.500 0.027 0.000 1.318 426 K HN -0.265 nan 8.250 nan 0.000 0.433 427 P HA 0.058 nan 4.420 nan 0.000 0.262 427 P C 0.428 177.760 177.300 0.053 0.000 1.182 427 P CA 1.328 64.459 63.100 0.052 0.000 0.761 427 P CB 0.739 32.465 31.700 0.045 0.000 0.795 428 G N 2.292 111.133 108.800 0.068 0.000 2.205 428 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.261 428 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.261 428 G C 0.433 175.361 174.900 0.048 0.000 0.980 428 G CA -0.192 44.945 45.100 0.062 0.000 0.632 428 G HN 0.728 nan 8.290 nan 0.000 0.533 429 N N 1.828 120.557 118.700 0.048 0.000 2.475 429 N HA 0.290 5.029 4.740 -0.002 0.000 0.267 429 N C -2.377 173.162 175.510 0.049 0.000 1.169 429 N CA -0.782 52.292 53.050 0.040 0.000 0.947 429 N CB 1.148 39.658 38.487 0.039 0.000 1.061 429 N HN 0.176 nan 8.380 nan 0.000 0.466 430 P HA 0.105 nan 4.420 nan 0.000 0.281 430 P C -0.483 176.838 177.300 0.035 0.000 1.252 430 P CA -0.440 62.686 63.100 0.043 0.000 0.778 430 P CB 0.673 32.388 31.700 0.025 0.000 0.895 431 N N 3.640 122.370 118.700 0.050 0.000 2.381 431 N HA 0.067 4.806 4.740 -0.002 0.000 0.289 431 N C 1.223 176.698 175.510 -0.058 0.000 1.288 431 N CA -0.371 52.690 53.050 0.017 0.000 0.960 431 N CB -0.536 37.985 38.487 0.056 0.000 1.116 431 N HN 0.210 nan 8.380 nan 0.000 0.557 432 L N -1.595 119.516 121.223 -0.187 0.000 2.189 432 L HA -0.164 4.175 4.340 -0.002 0.000 0.214 432 L C 0.888 177.463 176.870 -0.492 0.000 1.097 432 L CA 1.425 56.023 54.840 -0.402 0.000 0.764 432 L CB -0.496 41.185 42.059 -0.630 0.000 0.900 432 L HN 0.499 nan 8.230 nan 0.000 0.436 433 Y N -0.917 119.413 120.300 0.050 0.000 2.524 433 Y HA 0.333 4.882 4.550 -0.001 0.000 0.266 433 Y C 1.687 177.632 175.900 0.075 0.000 1.180 433 Y CA 0.059 58.196 58.100 0.061 0.000 1.244 433 Y CB 0.016 38.511 38.460 0.058 0.000 1.125 433 Y HN 0.155 nan 8.280 nan 0.000 0.524 434 G N 0.682 109.558 108.800 0.126 0.000 2.153 434 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.252 434 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.252 434 G C -0.007 174.976 174.900 0.138 0.000 0.994 434 G CA 0.063 45.228 45.100 0.108 0.000 0.698 434 G HN 0.306 nan 8.290 nan 0.000 0.521 435 L N 0.088 121.416 121.223 0.176 0.000 2.395 435 L HA 0.676 5.015 4.340 -0.002 0.000 0.269 435 L C 1.017 177.982 176.870 0.157 0.000 1.133 435 L CA -0.762 54.190 54.840 0.187 0.000 0.812 435 L CB 1.406 43.582 42.059 0.196 0.000 1.125 435 L HN 0.279 nan 8.230 nan 0.000 0.452 436 V N -0.756 119.268 119.914 0.184 0.000 3.126 436 V HA 1.083 5.202 4.120 -0.002 0.000 0.314 436 V C -0.153 176.039 176.094 0.164 0.000 1.138 436 V CA -0.236 62.162 62.300 0.163 0.000 1.034 436 V CB 1.620 33.540 31.823 0.162 0.000 1.075 436 V HN 0.846 nan 8.190 nan 0.000 0.442 437 G N -0.869 108.013 108.800 0.137 0.000 2.682 437 G HA2 0.844 4.803 3.960 -0.002 0.000 0.303 437 G HA3 0.844 4.803 3.960 -0.002 0.000 0.303 437 G C -0.403 174.558 174.900 0.101 0.000 1.341 437 G CA 0.040 45.212 45.100 0.119 0.000 0.784 437 G HN 1.493 nan 8.290 nan 0.000 0.497 438 G N -1.292 107.559 108.800 0.086 0.000 3.433 438 G HA2 0.428 4.387 3.960 -0.002 0.000 0.173 438 G HA3 0.428 4.387 3.960 -0.002 0.000 0.173 438 G C 0.027 174.964 174.900 0.062 0.000 1.196 438 G CA 0.742 45.883 45.100 0.069 0.000 1.062 438 G HN 0.378 nan 8.290 nan 0.000 0.699 439 D N 0.888 121.317 120.400 0.049 0.000 2.117 439 D HA 0.007 4.646 4.640 -0.002 0.000 0.198 439 D C 2.691 179.023 176.300 0.053 0.000 0.982 439 D CA 1.477 55.502 54.000 0.042 0.000 0.828 439 D CB -0.472 40.346 40.800 0.031 0.000 0.967 439 D HN 0.314 nan 8.370 nan 0.000 0.464 440 A N 0.854 123.707 122.820 0.055 0.000 1.908 440 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 440 A C 1.863 179.503 177.584 0.093 0.000 1.181 440 A CA 1.674 53.746 52.037 0.059 0.000 0.627 440 A CB -0.447 18.580 19.000 0.045 0.000 0.818 440 A HN 0.161 nan 8.150 nan 0.000 0.445 441 N N -0.615 118.156 118.700 0.117 0.000 2.321 441 N HA 0.387 5.126 4.740 -0.002 0.000 0.242 441 N C -0.033 175.639 175.510 0.270 0.000 1.141 441 N CA 0.478 53.643 53.050 0.191 0.000 0.864 441 N CB -0.153 38.421 38.487 0.145 0.000 1.100 441 N HN 0.429 nan 8.380 nan 0.000 0.510 442 A N 0.216 123.129 122.820 0.155 0.000 2.366 442 A HA 0.358 4.677 4.320 -0.002 0.000 0.249 442 A C 0.289 177.822 177.584 -0.084 0.000 1.084 442 A CA -0.395 51.680 52.037 0.063 0.000 0.794 442 A CB 0.121 19.129 19.000 0.013 0.000 1.034 442 A HN 0.375 nan 8.150 nan 0.000 0.491 443 I N 1.285 121.638 120.570 -0.361 0.000 2.533 443 I HA 0.150 4.319 4.170 -0.002 0.000 0.284 443 I C 0.286 176.159 176.117 -0.406 0.000 1.109 443 I CA 0.700 61.492 61.300 -0.847 0.000 1.412 443 I CB 0.270 37.821 38.000 -0.749 0.000 1.396 443 I HN 0.664 nan 8.210 nan 0.000 0.543 444 E N 4.643 124.634 120.200 -0.348 0.000 2.317 444 E HA 0.585 4.934 4.350 -0.002 0.000 0.270 444 E C -0.786 175.747 176.600 -0.111 0.000 0.885 444 E CA -1.114 55.196 56.400 -0.150 0.000 0.760 444 E CB 2.007 31.675 29.700 -0.053 0.000 1.227 444 E HN 0.682 nan 8.360 nan 0.000 0.434 445 A N 2.784 125.564 122.820 -0.067 0.000 2.565 445 A HA 0.011 4.330 4.320 -0.002 0.000 0.237 445 A C 0.596 178.189 177.584 0.015 0.000 1.053 445 A CA 0.274 52.296 52.037 -0.025 0.000 0.755 445 A CB -0.218 18.772 19.000 -0.016 0.000 0.980 445 A HN 0.875 nan 8.150 nan 0.000 0.506 446 N N -1.011 117.716 118.700 0.045 0.000 2.972 446 N HA -0.167 4.572 4.740 -0.002 0.000 0.225 446 N C 0.143 175.712 175.510 0.098 0.000 0.883 446 N CA 1.885 54.973 53.050 0.064 0.000 1.010 446 N CB -1.226 37.286 38.487 0.041 0.000 1.052 446 N HN 0.915 nan 8.380 nan 0.000 0.598 447 K N 1.553 122.035 120.400 0.138 0.000 2.202 447 K HA 0.265 4.584 4.320 -0.002 0.000 0.264 447 K C -0.041 176.741 176.600 0.303 0.000 1.010 447 K CA -0.196 56.213 56.287 0.204 0.000 0.940 447 K CB 0.646 33.281 32.500 0.225 0.000 0.983 447 K HN 0.060 nan 8.250 nan 0.000 0.475 448 R N 3.705 124.308 120.500 0.173 0.000 2.312 448 R HA 0.265 4.604 4.340 -0.002 0.000 0.311 448 R C -2.164 174.021 176.300 -0.191 0.000 1.004 448 R CA -1.900 54.219 56.100 0.032 0.000 0.902 448 R CB 0.920 31.217 30.300 -0.005 0.000 1.073 448 R HN 0.530 nan 8.270 nan 0.000 0.457 449 P HA -0.033 nan 4.420 nan 0.000 0.271 449 P C -0.500 176.522 177.300 -0.463 0.000 1.216 449 P CA -0.496 61.881 63.100 -1.206 0.000 0.776 449 P CB 0.633 31.524 31.700 -1.350 0.000 0.881 450 L N 2.448 123.485 121.223 -0.310 0.000 2.525 450 L HA 0.146 4.485 4.340 -0.002 0.000 0.278 450 L C 0.513 177.311 176.870 -0.120 0.000 1.218 450 L CA 0.943 55.702 54.840 -0.134 0.000 0.878 450 L CB 0.046 42.072 42.059 -0.055 0.000 1.127 450 L HN 0.421 nan 8.230 nan 0.000 0.492 451 S N 2.079 117.726 115.700 -0.089 0.000 2.664 451 S HA 0.561 5.030 4.470 -0.002 0.000 0.304 451 S C 0.604 175.163 174.600 -0.069 0.000 1.099 451 S CA -0.249 57.901 58.200 -0.083 0.000 1.003 451 S CB 1.679 64.831 63.200 -0.080 0.000 1.092 451 S HN 0.738 nan 8.310 nan 0.000 0.525 452 S N 1.591 117.236 115.700 -0.090 0.000 2.539 452 S HA 0.297 4.766 4.470 -0.002 0.000 0.221 452 S C 0.339 174.888 174.600 -0.086 0.000 0.987 452 S CA -0.298 57.852 58.200 -0.083 0.000 0.929 452 S CB -0.139 62.998 63.200 -0.106 0.000 0.832 452 S HN 0.663 nan 8.310 nan 0.000 0.492 453 M N 2.045 121.594 119.600 -0.085 0.000 2.251 453 M HA 0.068 4.547 4.480 -0.002 0.000 0.343 453 M C -0.164 176.102 176.300 -0.057 0.000 1.245 453 M CA 0.633 55.891 55.300 -0.070 0.000 1.061 453 M CB 0.276 32.847 32.600 -0.049 0.000 1.723 453 M HN -0.058 nan 8.290 nan 0.000 0.449 454 S N 3.693 119.352 115.700 -0.068 0.000 2.327 454 S HA 0.277 4.746 4.470 -0.002 0.000 0.203 454 S C -2.400 172.146 174.600 -0.089 0.000 1.326 454 S CA -1.040 57.118 58.200 -0.071 0.000 1.248 454 S CB 0.090 63.243 63.200 -0.079 0.000 1.199 454 S HN 0.486 nan 8.310 nan 0.000 0.422 455 P HA 0.229 nan 4.420 nan 0.000 0.267 455 P C -0.520 176.773 177.300 -0.013 0.000 1.209 455 P CA 0.271 63.377 63.100 0.009 0.000 0.763 455 P CB 0.752 32.503 31.700 0.085 0.000 0.816 456 T N 3.972 118.511 114.554 -0.026 0.000 2.909 456 T HA 0.615 4.964 4.350 -0.002 0.000 0.299 456 T C -0.086 174.618 174.700 0.006 0.000 1.073 456 T CA -0.373 61.715 62.100 -0.020 0.000 0.999 456 T CB 1.124 69.966 68.868 -0.044 0.000 1.098 456 T HN 0.227 nan 8.240 nan 0.000 0.477 457 I N 1.900 122.480 120.570 0.017 0.000 2.498 457 I HA 0.543 4.712 4.170 -0.002 0.000 0.290 457 I C -0.807 175.338 176.117 0.046 0.000 1.032 457 I CA -1.094 60.227 61.300 0.035 0.000 1.073 457 I CB 2.157 40.181 38.000 0.041 0.000 1.251 457 I HN 0.263 nan 8.210 nan 0.000 0.426 458 V N 6.708 126.666 119.914 0.072 0.000 2.459 458 V HA 0.503 4.622 4.120 -0.002 0.000 0.295 458 V C -0.059 176.138 176.094 0.172 0.000 1.029 458 V CA -0.585 61.789 62.300 0.123 0.000 0.874 458 V CB 1.834 33.762 31.823 0.175 0.000 0.985 458 V HN 0.457 nan 8.190 nan 0.000 0.438 459 L N 4.096 125.396 121.223 0.128 0.000 2.334 459 L HA 0.686 5.025 4.340 -0.002 0.000 0.273 459 L C -0.219 176.679 176.870 0.047 0.000 1.013 459 L CA -0.688 54.215 54.840 0.105 0.000 0.816 459 L CB 1.900 43.992 42.059 0.054 0.000 1.278 459 L HN 0.547 nan 8.230 nan 0.000 0.431 460 K N 2.722 123.122 120.400 -0.000 0.000 2.507 460 K HA 0.259 4.578 4.320 -0.002 0.000 0.252 460 K C -0.594 175.956 176.600 -0.084 0.000 0.943 460 K CA -0.513 55.685 56.287 -0.148 0.000 0.808 460 K CB 1.015 33.266 32.500 -0.414 0.000 1.142 460 K HN 0.680 nan 8.250 nan 0.000 0.426 461 N N 3.799 122.453 118.700 -0.077 0.000 2.727 461 N HA -0.242 4.497 4.740 -0.002 0.000 0.249 461 N C -0.605 174.892 175.510 -0.022 0.000 1.048 461 N CA 1.191 54.212 53.050 -0.048 0.000 0.714 461 N CB -0.962 37.493 38.487 -0.054 0.000 0.959 461 N HN 0.940 nan 8.380 nan 0.000 0.544 462 N N -2.480 116.214 118.700 -0.011 0.000 2.965 462 N HA -0.174 4.565 4.740 -0.002 0.000 0.232 462 N C -0.455 175.068 175.510 0.022 0.000 0.913 462 N CA 1.565 54.620 53.050 0.007 0.000 0.981 462 N CB -0.585 37.905 38.487 0.005 0.000 1.077 462 N HN 0.609 nan 8.380 nan 0.000 0.589 463 K N 0.267 120.683 120.400 0.026 0.000 2.221 463 K HA 0.592 4.911 4.320 -0.002 0.000 0.243 463 K C 0.127 176.773 176.600 0.077 0.000 0.968 463 K CA -0.702 55.611 56.287 0.043 0.000 0.846 463 K CB 2.064 34.581 32.500 0.028 0.000 1.141 463 K HN -0.163 nan 8.250 nan 0.000 0.434 464 V N 3.095 123.061 119.914 0.086 0.000 2.617 464 V HA -0.098 4.021 4.120 -0.002 0.000 0.304 464 V C 0.301 176.493 176.094 0.165 0.000 1.040 464 V CA 0.820 63.187 62.300 0.112 0.000 1.149 464 V CB -0.066 31.820 31.823 0.106 0.000 0.914 464 V HN 0.735 nan 8.190 nan 0.000 0.487 465 F N 5.376 125.329 119.950 0.005 0.000 2.531 465 F HA 0.484 5.010 4.527 -0.001 0.000 0.273 465 F C 0.338 176.150 175.800 0.020 0.000 0.960 465 F CA 0.336 58.337 58.000 0.000 0.000 1.207 465 F CB 0.528 39.525 39.000 -0.004 0.000 1.012 465 F HN 0.250 nan 8.300 nan 0.000 0.738 466 L N 1.537 122.700 121.223 -0.101 0.000 2.401 466 L HA 0.591 4.930 4.340 -0.002 0.000 0.266 466 L C -1.429 175.428 176.870 -0.022 0.000 0.991 466 L CA -1.127 53.613 54.840 -0.166 0.000 0.818 466 L CB 2.411 44.348 42.059 -0.205 0.000 1.321 466 L HN -0.377 nan 8.230 nan 0.000 0.413 467 V N 3.144 123.057 119.914 -0.001 0.000 2.407 467 V HA 0.656 4.775 4.120 -0.002 0.000 0.291 467 V C -0.474 175.652 176.094 0.053 0.000 1.018 467 V CA -0.633 61.696 62.300 0.049 0.000 0.842 467 V CB 2.128 34.001 31.823 0.082 0.000 0.996 467 V HN 0.490 nan 8.190 nan 0.000 0.426 468 V N 3.650 123.581 119.914 0.028 0.000 3.012 468 V HA 1.056 5.175 4.120 -0.002 0.000 0.307 468 V C -0.092 175.798 176.094 -0.339 0.000 1.166 468 V CA 0.607 62.861 62.300 -0.075 0.000 0.974 468 V CB 2.277 34.048 31.823 -0.087 0.000 1.040 468 V HN 1.200 nan 8.190 nan 0.000 0.428 469 G N 2.366 110.744 108.800 -0.703 0.000 2.441 469 G HA2 0.638 4.597 3.960 -0.002 0.000 0.294 469 G HA3 0.638 4.597 3.960 -0.002 0.000 0.294 469 G C -1.400 173.093 174.900 -0.678 0.000 1.393 469 G CA 0.210 44.647 45.100 -1.104 0.000 0.796 469 G HN 1.387 nan 8.290 nan 0.000 0.494 470 S N -0.178 115.304 115.700 -0.364 0.000 2.552 470 S HA 0.826 5.295 4.470 -0.002 0.000 0.272 470 S C -2.981 171.617 174.600 -0.004 0.000 1.150 470 S CA -0.683 57.468 58.200 -0.081 0.000 0.849 470 S CB 2.426 65.582 63.200 -0.074 0.000 1.113 470 S HN 0.593 nan 8.310 nan 0.000 0.458 471 P HA 0.588 nan 4.420 nan 0.000 0.282 471 P C 0.295 177.662 177.300 0.112 0.000 1.287 471 P CA 0.246 63.376 63.100 0.051 0.000 0.792 471 P CB 0.742 32.501 31.700 0.099 0.000 1.163 472 G N -2.373 106.476 108.800 0.082 0.000 2.161 472 G HA2 0.186 4.145 3.960 -0.002 0.000 0.140 472 G HA3 0.186 4.145 3.960 -0.002 0.000 0.140 472 G C 0.609 175.390 174.900 -0.198 0.000 1.040 472 G CA 0.430 45.618 45.100 0.147 0.000 0.735 472 G HN 0.836 nan 8.290 nan 0.000 0.496 473 G N 0.822 109.310 108.800 -0.520 0.000 2.685 473 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.329 473 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.329 473 G C 2.034 176.612 174.900 -0.537 0.000 1.271 473 G CA 2.969 47.436 45.100 -1.054 0.000 1.003 473 G HN 2.056 nan 8.290 nan 0.000 0.549 474 S N 0.176 115.624 115.700 -0.421 0.000 2.419 474 S HA -0.123 4.346 4.470 -0.002 0.000 0.235 474 S C 2.140 176.726 174.600 -0.024 0.000 1.019 474 S CA 2.083 60.244 58.200 -0.065 0.000 0.982 474 S CB -0.190 63.096 63.200 0.143 0.000 0.789 474 S HN 0.669 nan 8.310 nan 0.000 0.490 475 R N 0.735 121.121 120.500 -0.190 0.000 2.307 475 R HA 0.407 4.746 4.340 -0.002 0.000 0.199 475 R C 1.920 178.147 176.300 -0.122 0.000 1.000 475 R CA 0.547 56.469 56.100 -0.297 0.000 1.023 475 R CB -0.654 29.393 30.300 -0.420 0.000 0.908 475 R HN 0.506 nan 8.270 nan 0.000 0.473 476 I N 0.116 120.621 120.570 -0.108 0.000 2.179 476 I HA -0.307 3.862 4.170 -0.002 0.000 0.242 476 I C 1.821 177.898 176.117 -0.067 0.000 1.088 476 I CA 1.476 62.722 61.300 -0.090 0.000 1.357 476 I CB -0.227 37.708 38.000 -0.109 0.000 1.051 476 I HN 0.107 nan 8.210 nan 0.000 0.409 477 I N 0.651 121.199 120.570 -0.038 0.000 2.151 477 I HA -0.342 3.827 4.170 -0.002 0.000 0.243 477 I C 2.781 178.884 176.117 -0.023 0.000 1.080 477 I CA 2.213 63.498 61.300 -0.024 0.000 1.339 477 I CB -0.759 37.242 38.000 0.001 0.000 1.039 477 I HN 0.420 nan 8.210 nan 0.000 0.409 478 T N -2.849 111.715 114.554 0.016 0.000 2.821 478 T HA -0.132 4.217 4.350 -0.002 0.000 0.267 478 T C 1.856 176.499 174.700 -0.093 0.000 1.046 478 T CA 1.731 63.821 62.100 -0.016 0.000 1.139 478 T CB -0.821 68.120 68.868 0.122 0.000 0.871 478 T HN 0.212 nan 8.240 nan 0.000 0.454 479 T N 1.902 116.409 114.554 -0.079 0.000 2.708 479 T HA -0.055 4.294 4.350 -0.002 0.000 0.266 479 T C 2.131 176.774 174.700 -0.095 0.000 1.037 479 T CA 1.465 63.506 62.100 -0.097 0.000 1.146 479 T CB -0.631 68.188 68.868 -0.082 0.000 0.865 479 T HN 0.256 nan 8.240 nan 0.000 0.435 480 V N 2.509 122.368 119.914 -0.092 0.000 2.343 480 V HA -0.148 3.971 4.120 -0.002 0.000 0.247 480 V C 2.494 178.540 176.094 -0.079 0.000 1.051 480 V CA 1.801 64.043 62.300 -0.096 0.000 1.036 480 V CB -0.930 30.826 31.823 -0.112 0.000 0.654 480 V HN 0.531 nan 8.190 nan 0.000 0.451 481 L N -0.613 120.565 121.223 -0.074 0.000 2.141 481 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 481 L C 2.235 179.063 176.870 -0.070 0.000 1.094 481 L CA 1.746 56.548 54.840 -0.063 0.000 0.763 481 L CB -1.161 40.868 42.059 -0.051 0.000 0.908 481 L HN 0.233 nan 8.230 nan 0.000 0.437 482 Q N 0.269 120.007 119.800 -0.104 0.000 2.084 482 Q HA -0.120 4.219 4.340 -0.002 0.000 0.202 482 Q C 2.383 178.359 176.000 -0.040 0.000 0.978 482 Q CA 1.891 57.636 55.803 -0.095 0.000 0.844 482 Q CB -0.330 28.296 28.738 -0.186 0.000 0.898 482 Q HN 0.530 nan 8.270 nan 0.000 0.426 483 V N 1.141 121.025 119.914 -0.050 0.000 2.287 483 V HA -0.291 3.828 4.120 -0.002 0.000 0.248 483 V C 2.149 178.226 176.094 -0.029 0.000 1.053 483 V CA 1.749 64.029 62.300 -0.033 0.000 1.027 483 V CB -0.513 31.281 31.823 -0.047 0.000 0.646 483 V HN 0.360 nan 8.190 nan 0.000 0.447 484 I N 0.071 120.619 120.570 -0.037 0.000 2.208 484 I HA -0.268 3.900 4.170 -0.002 0.000 0.245 484 I C 2.736 178.836 176.117 -0.027 0.000 1.097 484 I CA 1.946 63.233 61.300 -0.022 0.000 1.363 484 I CB -0.489 37.500 38.000 -0.018 0.000 1.051 484 I HN 0.358 nan 8.210 nan 0.000 0.413 485 S N 1.071 116.738 115.700 -0.054 0.000 2.368 485 S HA -0.189 4.280 4.470 -0.002 0.000 0.225 485 S C 1.895 176.381 174.600 -0.191 0.000 1.030 485 S CA 1.688 59.811 58.200 -0.128 0.000 0.999 485 S CB -0.327 62.813 63.200 -0.101 0.000 0.844 485 S HN 0.397 nan 8.310 nan 0.000 0.459 486 N N 1.113 119.801 118.700 -0.020 0.000 2.137 486 N HA -0.081 4.658 4.740 -0.002 0.000 0.190 486 N C 1.735 177.277 175.510 0.054 0.000 1.017 486 N CA 1.478 54.597 53.050 0.115 0.000 0.859 486 N CB -0.817 37.755 38.487 0.142 0.000 1.002 486 N HN 0.325 nan 8.380 nan 0.000 0.428 487 V N 1.129 121.054 119.914 0.018 0.000 2.302 487 V HA -0.070 4.049 4.120 -0.002 0.000 0.243 487 V C 2.236 178.368 176.094 0.063 0.000 1.036 487 V CA 1.100 63.430 62.300 0.051 0.000 1.020 487 V CB -0.255 31.593 31.823 0.042 0.000 0.657 487 V HN 0.181 nan 8.190 nan 0.000 0.453 488 I N -0.123 120.462 120.570 0.024 0.000 2.333 488 I HA -0.140 4.029 4.170 -0.002 0.000 0.246 488 I C 2.159 178.215 176.117 -0.102 0.000 1.106 488 I CA 1.368 62.668 61.300 0.000 0.000 1.411 488 I CB -0.332 37.670 38.000 0.004 0.000 1.082 488 I HN 0.316 nan 8.210 nan 0.000 0.420 489 D N 0.009 120.246 120.400 -0.271 0.000 2.183 489 D HA -0.097 4.542 4.640 -0.002 0.000 0.205 489 D C 1.443 177.543 176.300 -0.333 0.000 0.962 489 D CA 1.465 55.197 54.000 -0.446 0.000 0.849 489 D CB 0.115 40.373 40.800 -0.904 0.000 0.978 489 D HN 0.346 nan 8.370 nan 0.000 0.488 490 Y N -0.092 120.229 120.300 0.035 0.000 2.481 490 Y HA 0.223 4.772 4.550 -0.002 0.000 0.247 490 Y C 0.144 176.059 175.900 0.025 0.000 1.151 490 Y CA -0.809 57.308 58.100 0.028 0.000 1.238 490 Y CB -0.670 37.807 38.460 0.029 0.000 1.179 490 Y HN -0.158 nan 8.280 nan 0.000 0.524 491 N N -0.110 118.660 118.700 0.117 0.000 2.725 491 N HA -0.207 4.532 4.740 -0.002 0.000 0.249 491 N C -0.529 175.027 175.510 0.078 0.000 1.103 491 N CA 0.375 53.477 53.050 0.087 0.000 0.707 491 N CB -0.977 37.551 38.487 0.069 0.000 1.043 491 N HN 0.273 nan 8.380 nan 0.000 0.553 492 M N 0.804 120.458 119.600 0.090 0.000 2.233 492 M HA 0.107 4.586 4.480 -0.002 0.000 0.350 492 M C 1.008 177.314 176.300 0.011 0.000 1.176 492 M CA -0.299 55.034 55.300 0.054 0.000 1.150 492 M CB 0.433 33.077 32.600 0.073 0.000 1.530 492 M HN 0.231 nan 8.290 nan 0.000 0.459 493 N N 1.493 120.176 118.700 -0.028 0.000 2.317 493 N HA 0.047 4.785 4.740 -0.002 0.000 0.245 493 N C 0.428 175.896 175.510 -0.070 0.000 1.294 493 N CA -0.424 52.577 53.050 -0.082 0.000 0.924 493 N CB 0.488 38.886 38.487 -0.149 0.000 1.186 493 N HN 0.638 nan 8.380 nan 0.000 0.495 494 I N -0.492 120.022 120.570 -0.094 0.000 2.361 494 I HA -0.178 3.991 4.170 -0.002 0.000 0.251 494 I C 2.171 178.270 176.117 -0.031 0.000 1.133 494 I CA 1.296 62.558 61.300 -0.063 0.000 1.413 494 I CB -0.917 37.050 38.000 -0.056 0.000 1.073 494 I HN 0.758 nan 8.210 nan 0.000 0.424 495 S N 0.082 115.763 115.700 -0.031 0.000 2.355 495 S HA -0.210 4.259 4.470 -0.002 0.000 0.222 495 S C 1.971 176.567 174.600 -0.007 0.000 1.031 495 S CA 1.627 59.821 58.200 -0.011 0.000 0.993 495 S CB -0.356 62.837 63.200 -0.011 0.000 0.859 495 S HN 0.591 nan 8.310 nan 0.000 0.453 496 E N 0.949 121.142 120.200 -0.012 0.000 2.085 496 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 496 E C 2.399 179.008 176.600 0.015 0.000 0.994 496 E CA 1.178 57.579 56.400 0.002 0.000 0.801 496 E CB -0.373 29.329 29.700 0.002 0.000 0.743 496 E HN 0.639 nan 8.360 nan 0.000 0.453 497 A N 0.848 123.675 122.820 0.011 0.000 1.933 497 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 497 A C 2.482 180.072 177.584 0.010 0.000 1.175 497 A CA 1.292 53.341 52.037 0.020 0.000 0.628 497 A CB -0.521 18.481 19.000 0.002 0.000 0.814 497 A HN 0.131 nan 8.150 nan 0.000 0.444 498 V N -0.351 119.564 119.914 0.002 0.000 2.488 498 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 498 V C 2.698 178.797 176.094 0.008 0.000 1.046 498 V CA 2.099 64.400 62.300 0.001 0.000 1.053 498 V CB -0.570 31.256 31.823 0.004 0.000 0.679 498 V HN 0.547 nan 8.190 nan 0.000 0.458 499 S N 0.290 115.997 115.700 0.012 0.000 2.383 499 S HA 0.074 4.543 4.470 -0.002 0.000 0.227 499 S C 1.295 175.908 174.600 0.023 0.000 1.026 499 S CA 0.610 58.820 58.200 0.017 0.000 0.981 499 S CB -0.402 62.807 63.200 0.015 0.000 0.818 499 S HN 0.602 nan 8.310 nan 0.000 0.472 500 A N 3.268 126.104 122.820 0.026 0.000 2.587 500 A HA 0.247 4.566 4.320 -0.002 0.000 0.235 500 A C -2.348 175.260 177.584 0.040 0.000 1.044 500 A CA -0.807 51.252 52.037 0.036 0.000 0.754 500 A CB -0.484 18.545 19.000 0.049 0.000 0.968 500 A HN 0.140 nan 8.150 nan 0.000 0.509 501 P HA 0.157 nan 4.420 nan 0.000 0.266 501 P C -0.310 177.031 177.300 0.067 0.000 1.193 501 P CA 0.438 63.576 63.100 0.064 0.000 0.770 501 P CB 0.438 32.188 31.700 0.083 0.000 0.836 502 R N 2.048 122.575 120.500 0.044 0.000 2.664 502 R HA 0.650 4.989 4.340 -0.002 0.000 0.286 502 R C -0.159 176.186 176.300 0.076 0.000 0.967 502 R CA -0.639 55.454 56.100 -0.011 0.000 0.933 502 R CB 0.986 31.244 30.300 -0.071 0.000 1.146 502 R HN 0.466 nan 8.270 nan 0.000 0.468 503 F N -1.016 118.956 119.950 0.036 0.000 2.613 503 F HA 0.712 5.238 4.527 -0.002 0.000 0.342 503 F C -0.482 175.386 175.800 0.113 0.000 1.066 503 F CA -1.178 56.846 58.000 0.040 0.000 1.002 503 F CB 1.297 40.284 39.000 -0.022 0.000 1.319 503 F HN 0.490 nan 8.300 nan 0.000 0.495 504 H N 1.176 120.383 119.070 0.228 0.000 3.123 504 H HA 0.567 5.122 4.556 -0.002 0.000 0.346 504 H C -1.977 173.454 175.328 0.172 0.000 1.138 504 H CA -0.887 55.228 56.048 0.112 0.000 1.273 504 H CB 1.796 31.585 29.762 0.044 0.000 1.926 504 H HN 0.981 nan 8.280 nan 0.000 0.524 505 M N 4.612 123.968 119.600 -0.407 0.000 2.224 505 M HA 0.271 4.750 4.480 -0.002 0.000 0.281 505 M C -1.356 174.736 176.300 -0.347 0.000 1.025 505 M CA -0.127 55.042 55.300 -0.220 0.000 0.954 505 M CB 1.669 34.294 32.600 0.043 0.000 1.639 505 M HN 0.761 nan 8.290 nan 0.000 0.461 506 Q N 3.701 123.375 119.800 -0.210 0.000 2.110 506 Q HA 0.292 4.631 4.340 -0.002 0.000 0.232 506 Q C 0.204 176.364 176.000 0.268 0.000 0.810 506 Q CA -0.098 55.706 55.803 0.002 0.000 1.083 506 Q CB -0.013 28.779 28.738 0.091 0.000 1.193 506 Q HN 0.923 nan 8.270 nan 0.000 0.471 507 W N 1.061 122.355 121.300 -0.010 0.000 0.513 507 W HA -0.341 4.318 4.660 -0.001 0.000 0.215 507 W C -1.408 175.130 176.519 0.031 0.000 0.928 507 W CA 1.645 59.001 57.345 0.019 0.000 0.473 507 W CB -1.203 28.269 29.460 0.020 0.000 1.889 507 W HN 0.213 nan 8.180 nan 0.000 0.736 508 L N 2.574 123.664 121.223 -0.222 0.000 2.349 508 L HA 0.462 4.801 4.340 -0.002 0.000 0.278 508 L C -1.667 175.167 176.870 -0.061 0.000 0.996 508 L CA -2.072 52.565 54.840 -0.339 0.000 0.825 508 L CB 1.463 43.165 42.059 -0.594 0.000 1.243 508 L HN -0.221 nan 8.230 nan 0.000 0.412 509 P HA 0.026 nan 4.420 nan 0.000 0.274 509 P C -0.906 176.361 177.300 -0.054 0.000 1.237 509 P CA -0.370 62.690 63.100 -0.067 0.000 0.793 509 P CB 1.095 32.789 31.700 -0.011 0.000 0.977 510 D N 1.553 121.906 120.400 -0.079 0.000 2.508 510 D HA 0.081 4.720 4.640 -0.002 0.000 0.224 510 D C -0.161 176.158 176.300 0.031 0.000 1.171 510 D CA 0.114 54.094 54.000 -0.033 0.000 1.006 510 D CB -0.364 40.397 40.800 -0.066 0.000 1.073 510 D HN 0.434 nan 8.370 nan 0.000 0.513 511 E N 1.160 121.402 120.200 0.069 0.000 2.392 511 E HA 0.328 4.677 4.350 -0.002 0.000 0.279 511 E C -1.497 175.173 176.600 0.117 0.000 0.964 511 E CA -1.115 55.341 56.400 0.093 0.000 0.777 511 E CB 1.085 30.826 29.700 0.069 0.000 1.249 511 E HN 0.059 nan 8.360 nan 0.000 0.449 512 L N 2.394 123.687 121.223 0.117 0.000 2.272 512 L HA 0.384 4.723 4.340 -0.002 0.000 0.284 512 L C -0.187 176.725 176.870 0.069 0.000 1.045 512 L CA -0.257 54.613 54.840 0.049 0.000 0.842 512 L CB 0.679 42.660 42.059 -0.130 0.000 1.224 512 L HN 0.636 nan 8.230 nan 0.000 0.430 513 R N 6.134 126.711 120.500 0.128 0.000 2.340 513 R HA 0.606 4.945 4.340 -0.002 0.000 0.300 513 R C -0.534 175.853 176.300 0.145 0.000 1.069 513 R CA -0.239 55.947 56.100 0.144 0.000 0.984 513 R CB 0.447 30.878 30.300 0.218 0.000 1.003 513 R HN 0.818 nan 8.270 nan 0.000 0.459 514 I N -1.010 119.613 120.570 0.089 0.000 3.322 514 I HA 0.572 4.741 4.170 -0.002 0.000 0.313 514 I C -1.045 175.094 176.117 0.037 0.000 1.129 514 I CA -1.277 60.073 61.300 0.083 0.000 0.963 514 I CB 2.322 40.356 38.000 0.057 0.000 1.273 514 I HN 0.532 nan 8.210 nan 0.000 0.473 515 E N 1.058 121.275 120.200 0.028 0.000 2.221 515 E HA 0.319 4.668 4.350 -0.002 0.000 0.268 515 E C -1.175 175.392 176.600 -0.055 0.000 0.933 515 E CA -1.127 55.268 56.400 -0.009 0.000 0.809 515 E CB 2.079 31.786 29.700 0.012 0.000 1.190 515 E HN 0.384 nan 8.360 nan 0.000 0.406 516 K N 1.727 122.043 120.400 -0.140 0.000 2.484 516 K HA -0.062 4.257 4.320 -0.002 0.000 0.280 516 K C -0.648 175.784 176.600 -0.280 0.000 1.013 516 K CA 0.299 56.369 56.287 -0.362 0.000 1.029 516 K CB 0.039 32.222 32.500 -0.528 0.000 0.902 516 K HN 0.536 nan 8.250 nan 0.000 0.481 517 F N 0.952 120.907 119.950 0.007 0.000 2.914 517 F HA -0.226 4.301 4.527 -0.001 0.000 0.304 517 F C 1.293 177.098 175.800 0.008 0.000 0.712 517 F CA 0.986 58.989 58.000 0.005 0.000 1.211 517 F CB -2.041 36.960 39.000 0.003 0.000 1.515 517 F HN 0.813 nan 8.300 nan 0.000 0.350 518 G N -0.759 108.117 108.800 0.126 0.000 2.623 518 G HA2 0.218 4.177 3.960 -0.002 0.000 0.214 518 G HA3 0.218 4.177 3.960 -0.002 0.000 0.214 518 G C 0.517 175.462 174.900 0.076 0.000 1.138 518 G CA 0.772 45.931 45.100 0.098 0.000 0.794 518 G HN 0.380 nan 8.290 nan 0.000 0.535 519 M N 1.183 120.819 119.600 0.060 0.000 2.277 519 M HA 0.407 4.886 4.480 -0.002 0.000 0.282 519 M C -2.817 173.503 176.300 0.033 0.000 1.074 519 M CA -2.021 53.298 55.300 0.031 0.000 0.954 519 M CB 3.156 35.759 32.600 0.006 0.000 1.672 519 M HN -0.182 nan 8.290 nan 0.000 0.471 520 P HA 0.293 nan 4.420 nan 0.000 0.276 520 P C -0.001 177.307 177.300 0.014 0.000 1.252 520 P CA -0.154 62.962 63.100 0.026 0.000 0.802 520 P CB 0.869 32.579 31.700 0.017 0.000 1.035 521 A N 1.866 124.696 122.820 0.017 0.000 1.892 521 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 521 A C 1.691 179.279 177.584 0.005 0.000 1.188 521 A CA 2.488 54.532 52.037 0.012 0.000 0.631 521 A CB -1.651 17.358 19.000 0.014 0.000 0.822 521 A HN 0.572 nan 8.150 nan 0.000 0.447 522 D N -0.577 119.825 120.400 0.003 0.000 2.133 522 D HA -0.111 4.528 4.640 -0.002 0.000 0.195 522 D C 1.852 178.148 176.300 -0.006 0.000 0.997 522 D CA 1.471 55.470 54.000 -0.001 0.000 0.840 522 D CB -0.318 40.480 40.800 -0.003 0.000 0.947 522 D HN 0.255 nan 8.370 nan 0.000 0.452 523 V N 0.566 120.472 119.914 -0.012 0.000 2.323 523 V HA -0.188 3.931 4.120 -0.002 0.000 0.244 523 V C 2.165 178.244 176.094 -0.026 0.000 1.041 523 V CA 1.418 63.701 62.300 -0.027 0.000 1.025 523 V CB -0.364 31.434 31.823 -0.041 0.000 0.656 523 V HN 0.161 nan 8.190 nan 0.000 0.451 524 K N 0.021 120.410 120.400 -0.018 0.000 2.044 524 K HA -0.243 4.076 4.320 -0.002 0.000 0.210 524 K C 1.904 178.509 176.600 0.008 0.000 1.049 524 K CA 1.967 58.249 56.287 -0.009 0.000 0.927 524 K CB -0.397 32.102 32.500 -0.002 0.000 0.713 524 K HN 0.433 nan 8.250 nan 0.000 0.443 525 D N 0.516 120.920 120.400 0.008 0.000 2.117 525 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 525 D C 1.687 177.998 176.300 0.018 0.000 0.987 525 D CA 0.950 54.958 54.000 0.013 0.000 0.829 525 D CB -0.314 40.492 40.800 0.009 0.000 0.961 525 D HN 0.140 nan 8.370 nan 0.000 0.460 526 N N 0.220 118.929 118.700 0.014 0.000 2.142 526 N HA -0.053 4.686 4.740 -0.002 0.000 0.186 526 N C 2.050 177.589 175.510 0.049 0.000 1.023 526 N CA 0.402 53.465 53.050 0.021 0.000 0.852 526 N CB -0.277 38.216 38.487 0.009 0.000 0.998 526 N HN 0.239 nan 8.380 nan 0.000 0.424 527 L N 0.438 121.697 121.223 0.060 0.000 2.093 527 L HA -0.089 4.250 4.340 -0.002 0.000 0.208 527 L C 2.184 179.180 176.870 0.210 0.000 1.085 527 L CA 0.945 55.886 54.840 0.169 0.000 0.755 527 L CB -0.642 41.445 42.059 0.047 0.000 0.904 527 L HN 0.113 nan 8.230 nan 0.000 0.435 528 T N -0.696 113.922 114.554 0.108 0.000 2.708 528 T HA -0.159 4.189 4.350 -0.002 0.000 0.266 528 T C 1.949 176.672 174.700 0.039 0.000 1.037 528 T CA 1.014 63.160 62.100 0.078 0.000 1.146 528 T CB -0.059 68.837 68.868 0.046 0.000 0.865 528 T HN 0.117 nan 8.240 nan 0.000 0.435 529 K N 0.861 121.278 120.400 0.030 0.000 2.280 529 K HA 0.105 4.424 4.320 -0.002 0.000 0.202 529 K C 2.103 178.697 176.600 -0.009 0.000 1.047 529 K CA 0.847 57.139 56.287 0.008 0.000 0.942 529 K CB -0.301 32.204 32.500 0.008 0.000 0.739 529 K HN 0.461 nan 8.250 nan 0.000 0.457 530 M N -1.244 118.355 119.600 -0.002 0.000 2.394 530 M HA -0.044 4.435 4.480 -0.002 0.000 0.264 530 M C 1.173 177.372 176.300 -0.169 0.000 1.073 530 M CA 1.355 56.618 55.300 -0.061 0.000 1.111 530 M CB 0.181 32.770 32.600 -0.019 0.000 1.401 530 M HN 0.359 nan 8.290 nan 0.000 0.448 531 G N -0.998 107.711 108.800 -0.152 0.000 2.227 531 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.168 531 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.168 531 G C -0.397 174.364 174.900 -0.231 0.000 1.006 531 G CA -0.779 44.208 45.100 -0.189 0.000 0.684 531 G HN 0.314 nan 8.290 nan 0.000 0.489 532 Y N 1.005 121.297 120.300 -0.014 0.000 2.425 532 Y HA 0.471 5.020 4.550 -0.002 0.000 0.331 532 Y C 0.913 176.807 175.900 -0.010 0.000 1.157 532 Y CA 0.164 58.256 58.100 -0.014 0.000 1.372 532 Y CB 0.936 39.381 38.460 -0.026 0.000 1.253 532 Y HN 0.248 nan 8.280 nan 0.000 0.536 533 Q N 3.949 123.848 119.800 0.164 0.000 2.390 533 Q HA 0.418 4.757 4.340 -0.002 0.000 0.249 533 Q C -1.300 174.760 176.000 0.100 0.000 0.996 533 Q CA -0.068 55.794 55.803 0.097 0.000 0.899 533 Q CB 0.095 28.868 28.738 0.057 0.000 1.216 533 Q HN 0.644 nan 8.270 nan 0.000 0.465 534 I N 3.944 124.559 120.570 0.075 0.000 2.395 534 I HA 0.333 4.502 4.170 -0.002 0.000 0.289 534 I C -0.568 175.569 176.117 0.034 0.000 1.023 534 I CA -0.831 60.497 61.300 0.047 0.000 1.350 534 I CB 1.431 39.447 38.000 0.025 0.000 1.409 534 I HN 0.401 nan 8.210 nan 0.000 0.507 535 V N 5.814 125.749 119.914 0.035 0.000 2.638 535 V HA 0.399 4.518 4.120 -0.002 0.000 0.306 535 V C -0.212 175.893 176.094 0.019 0.000 1.052 535 V CA -0.164 62.151 62.300 0.026 0.000 0.885 535 V CB 2.443 34.286 31.823 0.034 0.000 0.999 535 V HN 0.782 nan 8.190 nan 0.000 0.424 536 T N 7.551 122.103 114.554 -0.003 0.000 2.743 536 T HA 0.523 4.872 4.350 -0.002 0.000 0.293 536 T C -0.352 174.334 174.700 -0.023 0.000 0.945 536 T CA -0.274 61.812 62.100 -0.022 0.000 1.030 536 T CB 0.672 69.505 68.868 -0.058 0.000 0.912 536 T HN 0.700 nan 8.240 nan 0.000 0.483 537 K N 2.678 123.068 120.400 -0.017 0.000 2.409 537 K HA 0.551 4.870 4.320 -0.002 0.000 0.252 537 K C -2.661 173.918 176.600 -0.035 0.000 1.036 537 K CA -2.312 53.965 56.287 -0.017 0.000 0.871 537 K CB 1.230 33.734 32.500 0.007 0.000 1.374 537 K HN 0.250 nan 8.250 nan 0.000 0.459 538 P HA -0.052 nan 4.420 nan 0.000 0.269 538 P C -0.689 176.575 177.300 -0.061 0.000 1.217 538 P CA -0.508 62.558 63.100 -0.056 0.000 0.783 538 P CB 0.302 31.963 31.700 -0.064 0.000 0.898 539 V N -0.602 119.272 119.914 -0.066 0.000 2.872 539 V HA 0.134 4.253 4.120 -0.002 0.000 0.307 539 V C 0.068 176.111 176.094 -0.084 0.000 1.072 539 V CA 0.087 62.352 62.300 -0.059 0.000 1.148 539 V CB -0.375 31.421 31.823 -0.045 0.000 0.954 539 V HN 0.303 nan 8.190 nan 0.000 0.490 540 M N 4.613 124.172 119.600 -0.069 0.000 2.149 540 M HA 0.707 5.186 4.480 -0.002 0.000 0.342 540 M C 0.466 176.729 176.300 -0.062 0.000 1.068 540 M CA 0.603 55.854 55.300 -0.082 0.000 0.991 540 M CB 1.236 33.779 32.600 -0.095 0.000 1.596 540 M HN 1.476 nan 8.290 nan 0.000 0.439 541 G N 2.270 111.042 108.800 -0.047 0.000 2.655 541 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.680 541 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.680 541 G C -1.534 173.380 174.900 0.025 0.000 1.302 541 G CA -0.730 44.377 45.100 0.013 0.000 0.872 541 G HN 0.770 nan 8.290 nan 0.000 0.540 542 D N -0.834 119.607 120.400 0.067 0.000 2.634 542 D HA 0.388 5.027 4.640 -0.002 0.000 0.236 542 D C -0.214 176.137 176.300 0.086 0.000 1.323 542 D CA -0.227 53.819 54.000 0.078 0.000 0.884 542 D CB 0.815 41.688 40.800 0.122 0.000 1.496 542 D HN 0.611 nan 8.370 nan 0.000 0.525 543 V N 3.390 123.333 119.914 0.048 0.000 2.455 543 V HA 0.369 4.488 4.120 -0.002 0.000 0.273 543 V C 0.311 176.451 176.094 0.078 0.000 1.045 543 V CA -0.447 61.875 62.300 0.036 0.000 0.976 543 V CB 1.055 32.873 31.823 -0.008 0.000 0.993 543 V HN 0.396 nan 8.190 nan 0.000 0.475 544 N N 4.308 123.094 118.700 0.144 0.000 2.476 544 N HA 0.687 5.426 4.740 -0.002 0.000 0.257 544 N C -0.433 175.173 175.510 0.161 0.000 0.970 544 N CA -0.086 53.059 53.050 0.158 0.000 0.938 544 N CB 2.090 40.693 38.487 0.193 0.000 1.144 544 N HN 0.793 nan 8.380 nan 0.000 0.500 545 A N 2.687 125.563 122.820 0.093 0.000 2.435 545 A HA 0.768 5.087 4.320 -0.002 0.000 0.304 545 A C -0.593 177.028 177.584 0.062 0.000 1.064 545 A CA -0.600 51.476 52.037 0.064 0.000 0.727 545 A CB 1.215 20.222 19.000 0.010 0.000 1.284 545 A HN 0.576 nan 8.150 nan 0.000 0.415 546 I N 0.975 121.580 120.570 0.058 0.000 2.474 546 I HA 0.421 4.590 4.170 -0.002 0.000 0.294 546 I C -0.056 176.067 176.117 0.010 0.000 1.005 546 I CA -0.372 60.974 61.300 0.076 0.000 1.113 546 I CB 2.105 40.181 38.000 0.127 0.000 1.289 546 I HN 0.790 nan 8.210 nan 0.000 0.436 547 Q N 5.019 124.829 119.800 0.017 0.000 2.337 547 Q HA 0.646 4.985 4.340 -0.002 0.000 0.266 547 Q C -1.806 174.186 176.000 -0.014 0.000 1.023 547 Q CA -0.681 55.065 55.803 -0.096 0.000 0.829 547 Q CB 2.334 30.991 28.738 -0.135 0.000 1.306 547 Q HN 0.509 nan 8.270 nan 0.000 0.449 548 V N 5.380 125.241 119.914 -0.089 0.000 2.448 548 V HA 0.519 4.638 4.120 -0.002 0.000 0.295 548 V C -0.469 175.604 176.094 -0.035 0.000 1.025 548 V CA -0.650 61.546 62.300 -0.173 0.000 0.859 548 V CB 1.484 33.161 31.823 -0.243 0.000 0.988 548 V HN 0.739 nan 8.190 nan 0.000 0.431 549 L N 5.583 126.763 121.223 -0.072 0.000 2.370 549 L HA 0.585 4.924 4.340 -0.002 0.000 0.266 549 L C -2.641 174.195 176.870 -0.056 0.000 1.002 549 L CA -2.056 52.809 54.840 0.042 0.000 0.818 549 L CB 2.882 45.044 42.059 0.172 0.000 1.325 549 L HN 0.391 nan 8.230 nan 0.000 0.418 550 P HA 0.085 nan 4.420 nan 0.000 0.268 550 P C -1.275 176.011 177.300 -0.023 0.000 1.204 550 P CA -0.108 62.971 63.100 -0.035 0.000 0.768 550 P CB 0.480 32.172 31.700 -0.014 0.000 0.842 551 K N 0.772 121.148 120.400 -0.039 0.000 2.346 551 K HA 0.400 4.719 4.320 -0.002 0.000 0.238 551 K C 0.770 177.359 176.600 -0.018 0.000 1.039 551 K CA -0.596 55.679 56.287 -0.021 0.000 0.861 551 K CB 0.420 32.902 32.500 -0.030 0.000 1.278 551 K HN 0.303 nan 8.250 nan 0.000 0.460 552 T N -1.219 113.329 114.554 -0.010 0.000 2.620 552 T HA -0.214 4.135 4.350 -0.002 0.000 0.267 552 T C 1.096 175.788 174.700 -0.013 0.000 1.044 552 T CA 2.145 64.240 62.100 -0.009 0.000 1.161 552 T CB -0.788 68.077 68.868 -0.005 0.000 0.862 552 T HN 0.774 nan 8.240 nan 0.000 0.438 553 K N 1.648 122.039 120.400 -0.016 0.000 2.339 553 K HA 0.646 4.965 4.320 -0.002 0.000 0.264 553 K C 0.771 177.354 176.600 -0.028 0.000 0.986 553 K CA -0.157 56.119 56.287 -0.019 0.000 0.866 553 K CB 0.362 32.852 32.500 -0.016 0.000 1.103 553 K HN 1.054 nan 8.250 nan 0.000 0.441 554 G N 1.181 109.963 108.800 -0.031 0.000 2.569 554 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.259 554 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.259 554 G C 0.227 175.080 174.900 -0.077 0.000 1.263 554 G CA 0.079 45.154 45.100 -0.043 0.000 0.928 554 G HN 1.501 nan 8.290 nan 0.000 0.572 555 S N -1.524 114.104 115.700 -0.121 0.000 2.600 555 S HA 0.732 5.201 4.470 -0.002 0.000 0.300 555 S C -0.210 174.210 174.600 -0.301 0.000 1.087 555 S CA -0.333 57.705 58.200 -0.270 0.000 0.965 555 S CB 2.211 65.098 63.200 -0.522 0.000 1.089 555 S HN 1.142 nan 8.310 nan 0.000 0.496 556 V N 2.158 121.837 119.914 -0.391 0.000 2.513 556 V HA 0.526 4.645 4.120 -0.002 0.000 0.299 556 V C -1.342 174.382 176.094 -0.615 0.000 1.035 556 V CA -0.595 61.459 62.300 -0.410 0.000 0.889 556 V CB 0.943 32.495 31.823 -0.452 0.000 0.988 556 V HN 0.761 nan 8.190 nan 0.000 0.440 557 F N 3.861 123.611 119.950 -0.333 0.000 2.411 557 F HA 0.611 5.137 4.527 -0.002 0.000 0.352 557 F C -0.405 175.229 175.800 -0.277 0.000 1.123 557 F CA -0.644 57.224 58.000 -0.221 0.000 1.044 557 F CB 1.018 39.947 39.000 -0.119 0.000 1.135 557 F HN 0.336 nan 8.300 nan 0.000 0.461 558 Y N 1.181 121.544 120.300 0.105 0.000 2.352 558 Y HA 0.669 5.217 4.550 -0.002 0.000 0.339 558 Y C 0.548 176.479 175.900 0.052 0.000 0.992 558 Y CA -1.250 56.884 58.100 0.055 0.000 1.100 558 Y CB 1.976 40.439 38.460 0.005 0.000 1.192 558 Y HN 0.685 nan 8.280 nan 0.000 0.458 559 G N 0.580 109.496 108.800 0.193 0.000 2.453 559 G HA2 0.533 4.492 3.960 -0.002 0.000 0.323 559 G HA3 0.533 4.492 3.960 -0.002 0.000 0.323 559 G C -1.305 173.650 174.900 0.091 0.000 1.198 559 G CA -0.816 44.356 45.100 0.119 0.000 0.959 559 G HN 0.496 nan 8.290 nan 0.000 0.482 560 S N -0.180 115.561 115.700 0.068 0.000 2.619 560 S HA 0.675 5.144 4.470 -0.002 0.000 0.280 560 S C 0.266 174.897 174.600 0.053 0.000 1.150 560 S CA -0.277 57.954 58.200 0.052 0.000 0.978 560 S CB 1.154 64.374 63.200 0.034 0.000 1.041 560 S HN 1.157 nan 8.310 nan 0.000 0.485 561 T N 1.170 115.754 114.554 0.049 0.000 2.810 561 T HA 0.528 4.877 4.350 -0.002 0.000 0.277 561 T C -0.595 174.130 174.700 0.041 0.000 0.973 561 T CA -0.560 61.571 62.100 0.052 0.000 0.949 561 T CB 0.891 69.788 68.868 0.049 0.000 1.075 561 T HN 0.512 nan 8.240 nan 0.000 0.537 562 D N 0.759 121.185 120.400 0.042 0.000 2.308 562 D HA 0.348 4.987 4.640 -0.002 0.000 0.242 562 D C -1.416 174.900 176.300 0.026 0.000 1.059 562 D CA -2.380 51.639 54.000 0.031 0.000 0.830 562 D CB 1.964 42.784 40.800 0.033 0.000 1.161 562 D HN 0.266 nan 8.370 nan 0.000 0.494 563 P HA -0.055 nan 4.420 nan 0.000 0.228 563 P C 0.971 178.279 177.300 0.013 0.000 1.151 563 P CA 0.606 63.718 63.100 0.019 0.000 0.770 563 P CB 0.584 32.296 31.700 0.020 0.000 0.786 564 R N 0.433 120.937 120.500 0.006 0.000 2.093 564 R HA 0.046 4.384 4.340 -0.002 0.000 0.224 564 R C 0.797 177.080 176.300 -0.028 0.000 1.101 564 R CA 0.323 56.416 56.100 -0.013 0.000 0.979 564 R CB -0.475 29.811 30.300 -0.024 0.000 0.877 564 R HN 0.053 nan 8.270 nan 0.000 0.441 565 K N 0.621 121.014 120.400 -0.011 0.000 3.278 565 K HA -0.272 4.047 4.320 -0.002 0.000 0.270 565 K C 0.490 177.042 176.600 -0.079 0.000 0.955 565 K CA 0.691 56.972 56.287 -0.011 0.000 0.723 565 K CB -0.942 31.560 32.500 0.004 0.000 1.382 565 K HN 0.401 nan 8.250 nan 0.000 0.461 566 E N -0.100 120.004 120.200 -0.159 0.000 2.097 566 E HA -0.166 4.183 4.350 -0.002 0.000 0.196 566 E C 0.168 176.374 176.600 -0.657 0.000 1.000 566 E CA 1.253 57.373 56.400 -0.466 0.000 0.804 566 E CB 0.176 29.463 29.700 -0.688 0.000 0.740 566 E HN 0.353 nan 8.360 nan 0.000 0.454 567 F N 0.000 119.950 119.950 0.000 0.000 2.286 567 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 567 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 567 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 567 F HN 0.000 nan 8.300 nan 0.000 0.574